MMsINC Database Search


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MMsINC code: MMs00144399

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)NCCc1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O3/c1-2-14-23-17-11-7-6-10-16(17)19(24)18(21(23)26)20(25)22-13-12-15-8-4-3-5-9-15/h3-11,24H,2,12-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3014 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.32379	SlogP: 3.07117	Reactive groups: 0

Topological Properties
Globularity: 0.0264941	Sterimol/B1: 2.29808	Sterimol/B2: 3.38302	Sterimol/B3: 3.48788
Sterimol/B4: 9.14738	Sterimol/L: 18.2821

Surface and Volume Properties
Accessible surface: 632.294	Positive charged surface: 385.289	Negative charged surface: 247.005	Volume: 343.5
Hydrophobic surface: 508.755	Hydrophilic surface: 123.539

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.